ergo
integrals_2el_boxed.h File Reference

Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box. More...

#include "integral_info.h"
#include "basisinfo.h"
#include "integrals_2el.h"
#include "basis_func_pair_list.h"
#include "csr_matrix.h"

Go to the source code of this file.

Functions

int compute_JK_single_box (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, const ergo_real *dens, ergo_real threshold)
 

Detailed Description

Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.

Author
: Elias Rudberg responsible

Function Documentation

◆ compute_JK_single_box()